MMsINC Database Search


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MMsINC code: MMs03417259

Type: Neutral
Formula: C₂₁H₁₉NO

SMILES:

O(C)c1ccccc1C=1c2c(N(C3C=1C=CC=C3)C)cccc2

InChI:

InChI=1/C21H19NO/c1-22-18-12-6-3-9-15(18)21(16-10-4-7-13-19(16)22)17-11-5-8-14-20(17)23-2/h3-14,18H,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.915 kcal/mol

Physical Properties
Molecular Weight: 301.389 g/mol	logS: -4.93845	SlogP: 4.25879	Reactive groups: 0

Topological Properties
Globularity: 0.240854	Sterimol/B1: 4.51062	Sterimol/B2: 4.82376	Sterimol/B3: 5.75253
Sterimol/B4: 6.2996	Sterimol/L: 12.836

Surface and Volume Properties
Accessible surface: 534.003	Positive charged surface: 354.602	Negative charged surface: 179.402	Volume: 309.5
Hydrophobic surface: 516.73	Hydrophilic surface: 17.273

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.